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Molecule
4-[Bis(4-Methylphenyl)Amino]Benzaldehyde
CAS: 42906-19-4 · C21H19NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42906-19-4
- Molecular Formula
- C21H19NO
- Molecular Mass
- 301.39 g/mol
Identifiers
CAS Registry Number
42906-19-4
SMILES
Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=O)cc2)cc1
InChI Key
XCGLXUJEPIVZJM-UHFFFAOYSA-N
InChI
InChI=1S/C21H19NO/c1-16-3-9-19(10-4-16)22(20-11-5-17(2)6-12-20)21-13-7-18(15-23)8-14-21/h3-15H,1-2H3
Names and Synonyms
- 4-[Bis(4-Methylphenyl)Amino]Benzaldehyde Synonym
- Benzaldehyde, 4-[bis(4-methylphenyl)amino]- Synonym
- 4-[Bis(4-methylphenyl)amino]benzaldehyde Synonym
- 4-(Bis-p-tolylamino)benzaldehyde Synonym
- 4-(Di-p-tolylamino)benzaldehyde Synonym
- 4-(N,N-Di-p-tolylamino)benzaldehyde Synonym
- 4-[N,N-Bis(4-methylphenyl)amino]benzaldehyde Synonym
- N-(4-Formylphenyl)-N,N-bis(4-methylphenyl)amine Synonym
- 4,4′-Dimethyl-4′′-formyltriphenylamine Synonym
- (p-Formylphenyl)di(p-methylphenyl)amine Synonym
- N,N-Bis(4-methylphenyl)-4-aminobenzaldehyde Synonym
- 4-[N,N-Di(4-methylphenyl)amino]benzaldehyde Synonym
- 4-(Di[4′-methylphenyl]amino)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.39 g/mol | CAS Common Chemistry |
| 301.389 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H19NO/c1-16-3-9-19(10-4-16)22(20-11-5-17(2)6-12-20)21-13-7-18(15-23)8-14-21/h3-15H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCGLXUJEPIVZJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-[Bis(4-methylphenyl)amino]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 5.585740000000005 | RDKit |
| 5.5857 | RDKit | |
| Molar Refractivity | 95.98650000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 301.146664228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 301.39 g/mol. Edit any field — others recompute live.
